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Musk xylene

CAS：81-15-2
MW:297.264
MF：C12H15N3O6

Musk xylene is a white to light-colored crystalline solid. Musk xylene is insoluble in water and denser than water. Hence sinks in water. Contact may irritate skin, eyes, and mucous membranes. May be toxic by ingestion. Used to make other chemicals. View more+

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data
Related Questions
Realated Product Infomation

1. Names and Identifiers

1.1 Name: Musk xylene

1.2 Synonyms: 1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4,6-trinitrobenzene; 1-tert-Butyl-3,5-dimethyl-2,4,6-trinitrobenzene; 2,4,6-Trinitro-1,3-dimethyl-5-tert-butylbenzene; 2,4,6-TRINITRO-1-TERT-BUTYL-3,5-DIMETHYLBENZENE; 2,4,6-Trinitro-3,5-dimethyl-tert-butylbenzene; 2,4,6-trinitro-5-tert-butyl-1,3-xylene; 2,4,6-Trinitro-5-tert-butyl-m-xylene; 5-TERT-BUTYL-2,4,6-TRINITRO-M-XYLENE; Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-2,4,6-trinitro-; LABOTEST-BB LT00111956; Moschus xylol; MUKS XYLOL; MUSK XLYENE; Musk xylol; m-Xylene, 5-tert-butyl-2,4,6-trinitro-; NSC 59844; Xylene musk;

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1.3 CAS No.: 81-15-2

1.4 CID: 62329

1.5 EINECS: 201-329-4

1.6 Molecular Formula: C12H15N3O6

1.7 Inchi: InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3

1.8 InChkey: XMWRWTSZNLOZFN-UHFFFAOYSA-N

1.9 Canonical Smiles: CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)[N+](=O)[O-]

1.10 Isomers Smiles: CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)[N+](=O)[O-]

2. Properties

2.1 Appearance: 5-tert-Butyl-2,4,6-trinitro-m-xylene is a white to light-colored crystalline solid. It is insoluble in water and denser than water. Hence sinks in water. Contact may irritate skin, eyes, and mucous membranes. May be toxic by ingestion. Used to make other chemicals.

2.2 Storage: 2-8°C

2.3 Chemical Properties: Pale Yellow Solid

2.4 Color/Form: Plates, needles from alcohol

2.5 Decomposition: When heated to decomposition it emits toxic fumes of /nitrogen oxides/.

2.6 Odor: Strong musk odor

2.7 Water Solubility: Slightly soluble in ethanol; soluble in ethyl ether, chloroform

2.8 Spectral Properties: MASS: 71265 (NIST/EPA/MSDC Mass Spectral Database, 1990 version); 1014 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
IR: 2871 (Coblentz Society spectral collection)
UV: 422 (Sadtler Research Laboratories spectral collection)
Raman: 1143 (Sadtler Research Laboratories spectral collection)
1H NMR: 6497 (Sadtler Research Laboratories spectral collection)

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2.9 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 Definition: ChEBI: A C-nitro compound that is m-xylene bearing three nitro substituents at positions 2, 4 and 6 as well as a tert-butyl group at position 5.

3.2 Description: Musk xylene (CAS 81-15-2) is a synthetic fragrance compound commonly used in the perfume industry. It is a pale yellow crystalline solid with a musky odor. Musk xylene is insoluble in water but soluble in organic solvents such as ethanol and diethyl ether. It has a melting point of 112-114°C and a boiling point of 282-284°C. The chemical formula for musk xylene is C12H15N3O6.

Applicable Fields
Perfume Industry: Musk xylene is widely used as a fragrance ingredient in perfumes and colognes. It provides a musky scent and helps to enhance the overall fragrance composition. The mechanism of action involves interacting with olfactory receptors in the nose, creating a pleasant aroma.

Storage Conditions
Store in a cool, dry place.

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3.3 General Description: Musk xylene is a white to light-colored crystalline solid. Musk xylene is insoluble in water and denser than water. Hence sinks in water. Contact may irritate skin, eyes, and mucous membranes. May be toxic by ingestion. Used to make other chemicals.

3.4 Methods of Manufacturing: By tert-butane chloride in the presence of aluminum trichloride and m-xylene reaction to generate 1, 3-dimethyl-5-tert-butylbenzene, and then concentrated nitrate obtained.

3.5 Usage: Musk xylene is used as fragrance and fixative in after shave lotions, performs etc.; musk compound of choice for soap and detergent fragrances; someperfumery uses (soap; Norell; oriental; chypre; herbal).

4. Safety and Handling

4.1 Octanol/Water Partition Coefficient: log Kow = 4.4

4.2 Fire Hazard: Self-decomposition or self-ignition may be triggered by heat, chemical reaction, friction or impact. May be ignited by heat, sparks or flames. Some may decompose explosively when heated or involved in a fire. May burn violently. Decomposition may be self-accelerating and produce large amounts of gases. Vapors or dust may form explosive mixtures with air.

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4.3 Other Preventative Measures: If material not on fire or involved in fire: Keep sparks, flames, and other sources of ignition away. Keep material out of water sources and sewers.
Personal protection: Avoid breathing dusts, and fumes from burning material ... Avoid bodily contact with the material. If contact with the material anticipated, wear appropriate chemical protective clothing.
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
SRP: Contaminated protective clothing should be segregated in such a manner so that there is no direct personal contact by personnel who handle, dispose, or clean the clothing. Quality assurance to ascertain the completeness of the cleaning procedures should be implemented before the decontaminated protective clothing is returned for reuse by the workers. Contaminated clothing should not be taken home at end of shift, but should remain at employee's place of work for cleaning.

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4.4 Cleanup Methods: SRP: Wastewater from contaminant suppression, cleaning of protective clothing/equipment, or contaminated sites should be contained and evaluated for subject chemical or decomposition product concentrations. Concentrations shall be lower than applicable environmental discharge or disposal criteria. Alternatively, pretreatment and/or discharge to a POTW is acceptable only after review by the governing authority. Due consideration shall be given to remediation worker exposure (inhalation, dermal and ingestion) as well as fate during treatment, transfer and disposal. If it is not practicable to manage the chemical in this fashion, it must meet Hazardous Material Criteria for disposal.

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4.5 DisposalMethods: SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

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4.6 DOT Emergency Guidelines: /GUIDE 149: SUBSTANCES (SELF-REACTIVE)/ Fire or Explosion: Self-decomposition or self-ignition may be triggered by heat, chemical reaction, friction or impact. May be ignited by heat, sparks or flames. Some may decompose explosively when heated or involved in a fire. May burn violently. Decomposition may be self-accelerating and produce large amounts of gases. Vapors or dust may form explosive mixtures with air. /5-tert-Butyl-2,4,6-trinitro-m-xylene/
/GUIDE 149: SUBSTANCES (SELF-REACTIVE)/ Health: Inhalation or contact with vapors, substance, or decomposition products may cause severe injury or death. May produce irritating, toxic and/or corrosive gases. Runoff from fire control may cause pollution. /5-tert-Butyl-2,4,6-trinitro-m-xylene/
/GUIDE 149: SUBSTANCES (SELF-REACTIVE)/ Public Safety: CALL Emergency Response Telephone Number ... As an immediate precautionary measure, isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 (75 feet) for solids. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. /5-tert-Butyl-2,4,6-trinitro-m-xylene/
/GUIDE 149: SUBSTANCES (SELF-REACTIVE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer. It may provide little or no thermal protection. Structural firefighters' protective clothing will only provide limited protection. /5-tert-Butyl-2,4,6-trinitro-m-xylene/
/GUIDE 149: SUBSTANCES (SELF-REACTIVE)/ Evacuation: Large spill: Consider initial downwind evacuation for at least 250 meters (800 feet). Fire: If tank, rail car or tank truck is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. /5-tert-Butyl-2,4,6-trinitro-m-xylene/
/GUIDE 149: SUBSTANCES (SELF-REACTIVE)/ Fire: Small fires: Dry chemical, CO2, water spray or regular foam. Large fires: Flood fire area with water from a distance. Move containers from fire area if you can do it without risk. Fire involving tanks or car/trailer loads: BEWARE OF POSSIBLE CONTAINER EXPLOSION. Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire. /5-tert-Butyl-2,4,6-trinitro-m-xylene/
/GUIDE 149: SUBSTANCES (SELF-REACTIVE)/ Spill or Leak: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). Do not touch or walk through spilled material. Stop leak if you can do it without risk. Small spills: Take up with inert, damp, non-combustible material using clean non-sparking tools and place into loosely covered plastic containers for later disposal. Prevent entry into waterways, sewers, basements or confined areas. /5-tert-Butyl-2,4,6-trinitro-m-xylene/
/GUIDE 149: SUBSTANCES (SELF-REACTIVE)/ First Aid: Move victim to fresh air. Call 911 or emergency medical service. Give artificial respiration if victim is not breathing. Administer oxygen if breathing is difficult. Remove and isolate contaminated clothing and shoes. In case of contact with substance, immediately flush skin or eyes with running water for at least 20 minutes. Keep victim warm and quiet. Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves. /5-tert-Butyl-2,4,6-trinitro-m-xylene/

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4.7 Fire Fighting Procedures: If material on fire or involved in fire: Use water in flooding quantities as fog. Solid streams of water may spread fire. Use foam, dry chemical, or carbon dioxide. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Keep run-off water out of sewers and water sources.

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4.8 FirePotential: A flammable solid.

4.9 Safety Profile: Low oral toxicity. Ahuman skin irritant. A flammable solid.When heated to decomposition it emitstoxic fumes of NOx. See also NITROCOMPOUNDS of AROMATICHYDROCARBONS. Musk xylene Preparation Products And Raw materials Raw materials

4.10 Protective Equipment and Clothing: A human skin irritant.

4.11 Skin, Eye, and Respiratory Irritations: A human skin irritant.

4.12 Safety

Hazard Codes of Musk Xylol (CAS NO.81-15-2):? Explosive E, Harmful Xn, Dangerous N, Flammable F
Risk Statements: 2-40-50/53-36-20/21/22-11?
R2: Risk of explosion by shock, friction, fire or other source of ignition.?
R40: Limited evidence of a carcinogenic effect.?
R50/53: Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.?
R36: Irritating to eyes.?
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.?
R11: Highly flammable.
Safety Statements: 36/37-46-60-61-16?
S36/37: Wear suitable protective clothing and gloves.?
S46: If swallowed, seek medical advice immediately and show this container or label.?
S60: This material and its container must be disposed of as hazardous waste.?
S61: Avoid release to the environment. Refer to special instructions / safety data sheets.?
S16: Keep away from sources of ignition.
RIDADR: 2956??

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4.13 Specification: The product should be kept? in a tightly sealed container in a cool, dry and dark place. Please keep away from ignition sources,incompatible materials and untrained individuals. Secure and label area. Prevent containers from physical damage.
All?chemicals should be considered hazardous and should be avoided from direct physical contact. Please use appropriate, approved safety facilities. Untrained individuals should not handle this chemical or its container. Handling should occur in a chemical fume hood.

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4.14 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	> 4gm/kg (4000mg/kg)	?	Food and Chemical Toxicology. Vol. 28, Pg. 581, 1990.
rabbit	LD50	skin	> 15gm/kg (15000mg/kg)	?	Bulletin of Environmental Contamination and Toxicology. Vol. 26, Pg. 656, 1981.
rat	LD50	oral	> 10gm/kg (10000mg/kg)	?	Bulletin of Environmental Contamination and Toxicology. Vol. 26, Pg. 656, 1981.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Explosives, Division 1.1

Carcinogenicity, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H201 Explosive; mass explosion hazard H351 Suspected of causing cancer H410 Very toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P230 Keep wetted with \u2026 P234 Keep only in original packaging. P240 Ground and bond container and receiving equipment. P250 Do not subject to grinding/shock/friction/\u2026. P280 Wear protective gloves/protective clothing/eye protection/face protection. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P273 Avoid release to the environment.
Response	P370+P372+P380+P373 In case of fire: Explosion risk. Evacuate area. DO NOT fight fire when fire reaches explosives. P308+P313 IF exposed or concerned: Get medical advice/ attention. P391 Collect spillage.
Storage	P401 Store in accordance with\u2026 P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

IR : KBr disc

IR : nujol mull

7. Synthesis Route

81-15-2Total: 6 Synthesis Route

98-19-1 62 Suppliers

81-15-2 77 Suppliers

98-19-1 62 Suppliers

81-15-2 77 Suppliers

71850-77-6

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8. Precursor and Product

precursor:

6279-89-6

14411-55-3

2040-10-0

98-19-1

108-38-3

product:

207924-64-9

94135-19-0

107342-67-6

107342-55-2

9. Computed Properties

Molecular Weight：297.264g/mol
Molecular Formula：C₁₂H₁₅N₃O₆
Compound Is Canonicalized：True
Exact Mass：3.8
XLogP3-AA：297.09608521
Monoisotopic Mass：297.09608521
Complexity：416
Rotatable Bond Count：1
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：6
Topological Polar Surface Area：138
Heavy Atom Count：：21
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAEAAAADgiBGAACwIAQQACBAgRAQwCCAAAgAAAgiAAARIoIICKA0NGAIABggAAIyAcQgMAPiAACAAQCAAAQAAQACAQAAAAAAAAAAA==

10.Other Information

Storage Conditions: By tert-butane chloride in the presence of aluminum trichloride and m-xylene reaction to generate 1, 3-dimethyl-5-tert-butylbenzene, and then concentrated nitrate obtained.

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12. Related Questions

: How to Detect Musk Xylene in Cleaning Products and Electronic Materials?Musk xylene, a synthetic musk, is also known as 2,4,6-trinitro-5-tert-butyl-m-xylene, which belongs to nitro musk. Musk xylene has a strong musky odor and can be used as a fixative in cosmetics and so..

13. Realated Product Infomation